Publications

2024

• Feeney T, Petry J, Torche A, Hauschild D, Hacene B, Wansorra C, Diercks A, Ernst M, Weinhardt L, Heske C, Gryn’ova G, Paetzold UW, Fassl P (2024). Understanding and exploiting interfacial interactions between phosphonic acid functional groups and co-evaporated perovskites, Matter,S2590238524000675 1816
• Cetin M, Pinamonti V, Schmid T, Boschert T, Fuentes AM, Kromer K, Lerner T, Zhang J, Herzig Y, Ehlert C, Hernandez-Hernandez M, Samaras G, Torres CM, Fisch L, Dragan V, Kouwenhoven A, Schoubroeck BV, Wils H, Hove CV, Platten M, Green EW, Stevenaert F, Felix NJ, Lindner JM (2024). T-FINDER: A highly sensitive, pan-HLA platform for functional T cell receptor and ligand discovery, Sci. Adv. 10(5),eadk3060 1783
• Back S, Aspuru-Guzik A, Ceriotti M, Gryn’ova G, Grzybowski B, Gu GH, Hein J, Hippalgaonkar K, Hormázabal R, Jung Y, Kim S, Kim WY, Moosavi SM, Noh J, Park C, Schrier J, Schwaller P, Tsuda K, Vegge T, Lilienfeld OAv, Walsh A (2024). Accelerated chemical science with AI, Digital Discovery 3(1):23-33 1772

2023

• Ernst M, Evans JD, Gryn’ova G (2023). Host–guest interactions in framework materials: Insight from modeling, Chemical Physics Reviews 4(4),041303 1729
• Gryn’ova G (2023). Crafting molecular architectures with guided diffusion, Nat Comput Sci 1717
• Ehlert C, Piras A, Gryn’ova G (2023). CO 2 on Graphene: Benchmarking Computational Approaches to Noncovalent Interactions, ACS Omega 8(39):35768-35778 1716
• Fedorov R, Gryn’ova G (2023). Unlocking the Potential: Predicting Redox Behavior of Organic Molecules, from Linear Fits to Neural Networks, J. Chem. Theory Comput. 19(15):4796-4814 1685
• Ganna (Anya) Gryn’ova, Helvetica Chimica Acta 106(8),e202300093 1718
• Llenga S, Gryn’ova G (2023). Matrix of orthogonalized atomic orbital coefficients representation for radicals and ions, The Journal of Chemical Physics 158(21),214116 1682
• Ernst M, Gryn’ova G (2023). Engineering Host–Guest Interactions in Organic Framework Materials for Drug Delivery, Helvetica Chimica Acta,e202300013 1675
• Rennekamp B, Karfusehr C, Kurth M, Ünal A, Riedmiller K, Gryn’ova G, Hudson DM, Gräter F (2023). Collagen breaks at weak sacrificial bonds taming its mechanoradicals, Nat Commun 14, 2075 (2023). 1540
• Montisci F, Ernst M, Macchi P (2023). Experimental and Computational Study on the Effects of High Pressure on the Crystal Structure of Boron Nitrilotriacetate, Crystal Growth & Design 23(4):2745-2754 1766
• Ehlert C, Piras A, Schleicher J, Gryn’ova G (2023). Metal-Free Molecular Catalysts for the Oxygen Reduction Reaction: Electron Affinity as an Activity Descriptor, J. Phys. Chem. Lett. 14(2):476-480 1568
• Ernst M, Poręba T, Gnägi L, Gryn’ova G (2023). Locating Guest Molecules inside Metal–Organic Framework Pores with a Multilevel Computational Approach, J. Phys. Chem. C 127(1):523-531 1567

2022

• Mayer D, Lever F, Picconi D, Metje J, Alisauskas S, Calegari F, Düsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, Gühr M (2022). Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy, Nat Commun 13(1),198 1574
• Guastoni A, Nestola F, Zorzi F, Lanza A, Ernst M, Gentile P, Andò S, Lorenzetti A (2022). Marchettiite, (NH 4 )C 5 H 3 N 4 O 3 , a new organic mineral from Mount Cervandone, Devero Valley, Western–Central Alps, Italy, MinMag 86(6):966-974 1576
• Poręba T, Macchi P, Ernst M (2022). Pitfalls in the location of guest molecules in metal-organic frameworks, Nat Commun 13(1),5288 1577
• Tetenoire A, Ehlert C, Juaristi JI, Saalfrank P, Alducin M (2022). Why Ultrafast Photoinduced CO Desorption Dominates over Oxidation on Ru(0001), J. Phys. Chem. Lett. 13(36):8516-8521 1575
• Sigmund LM, Ehlert C, Gryn’ova G, Greb L (2022). Stereoinversion of tetrahedral p -block element hydrides, J. Chem. Phys. 156(19):194113 1551
• Porȩba T, Świa̧tkowski M, Ernst M, Confalonieri G (2022). Premelting Anomalies in Pyromellitic Dianhydride: Negative Thermal Expansion, Accelerated Radiation Damage, and Polymorphic Phase Transition, J. Phys. Chem. C 126(17):7648-7659 1578
• Ernst M, Gryn’ova G (2022). Strength and Nature of Host‐Guest Interactions in Metal‐Organic Frameworks from a Quantum‐Chemical Perspective, ChemPhysChem 23(8) 1476
• Keer LD, Steenberge PV, Reyniers M, Gryn’ova G, Aitken HM, Coote ML (2022). New mechanism for autoxidation of polyolefins: kinetic Monte Carlo modelling of the role of short-chain branches, molecular oxygen and unsaturated moieties, Polym. Chem.,10.1039.D1PY01659H 1477

2021

• Sigmund LM, Ehlert C, Enders M, Graf J, Gryn’ova G, Greb L (2021). Dioxygen Activation and Pyrrole α‐Cleavage with Calix[4]pyrrolato Aluminates: Enzyme Model by Structural Constraint, Angew. Chem. Int. Ed. 60(28):15632-15640 1282
• Piras A, Gryn’ova G (2021). The Law of Attraction: Relating Computed Energetics of Physisorption with Performance of Graphene-Based Sensors for Nitroaromatic Contaminants, [Preprint] 1261
• Piras A, Ehlert C, Gryn’ova G (2021). Sensing and sensitivity: Computational chemistry of graphene‐based sensors, WIREs Comput Mol Sci 1229

2020

• Lever F, Mayer D, Picconi D, Metje J, Alisauskas S, Calegari F, Düsterer S, Ehlert C, Feifel R, Niebuhr M, Manschwetus B, Kuhlmann M, Mazza T, Robinson MS, Squibb RJ, Trabattoni A, Wallner M, Saalfrank P, Wolf TJA, Gühr M (2020). Ultrafast dynamics of 2-thiouracil investigated by time-resolved Auger spectroscopy, J. Phys. B: At. Mol. Opt. Phys. 54(1):014002 1572
• Ehlert C, Klamroth T (2020). PSIXAS : A Psi4 plugin for efficient simulations of X‐ray absorption spectra based on the transition‐potential and Δ‐Kohn–Sham method, J Comput Chem 41(19):1781-1789 1230
• Ehlert C, Liu XJ, Hamilton IP (2020). Au 21 cage structures and their magic number tri‐cations, Int J Quantum Chem 120(11) 1573

2019

• Gryn’ova G, Corminboeuf C (2019). Conceptual Framework of Organic Electronics, chimia (aarau) 73(4):245-251 490
• Gryn’ova G, Corminboeuf C (2019). Topology-Driven Single-Molecule Conductance of Carbon Nanothreads, J. Phys. Chem. Lett. 10(4):825-830 491
• Marshall DL, Gryn’ova G, Poad BL, Bottle SE, Trevitt AJ, Coote ML, Blanksby SJ (2019). Experimental Evidence for Long-Range Stabilizing and Destabilizing Interactions between Charge and Radical Sites in Distonic Ions, International Journal of Mass Spectrometry 435:195-203 492

2018

• Hong N, Petrović D, Lee R, Gryn’ova G, Purg M, Saunders J, Bauer P, Carr PD, Lin C, Mabbitt PD, Zhang W, Altamore T, Easton C, Coote ML, Kamerlin SCL, Jackson CJ (2018). The Evolution of Multiple Active Site Configurations in a Designed Enzyme, Nat Commun 9(1) 497
• Gryn’ova G, Lin K, Corminboeuf C (2018). Read between the Molecules: Computational Insights into Organic Semiconductors, J. Am. Chem. Soc. 140(48):16370-16386 493
• Gryn’ova G, Corminboeuf C (2018). Noncovalent Molecular Electronics, J. Phys. Chem. Lett. 9(9):2298-2304 494
• Gryn’ova G, Corminboeuf C (2018). Steric “Attraction”: Not by Dispersion Alone, Beilstein J. Org. Chem. 14:1482-1490 495
• Vaillant FL, Garreau M, Nicolai S, Gryn’ova G, Corminboeuf C, Waser J (2018). Fine-Tuned Organic Photoredox Catalysts for Fragmentation-Alkynylation Cascades of Cyclic Oxime Ethers, Chem. Sci. 9(27):5883-5889 496

2017

• Li Y, Gryn’ova G, Saenz F, Jeanbourquin X, Sivula K, Corminboeuf C, Waser J (2017). Heterotetracenes: Flexible Synthesis and in Silico Assessment of the Hole-Transport Properties, Chem. Eur. J. 23(33):8058-8065 500
• Gryn’ova G, Smith LM, Coote ML (2017). Computational Design of pH-Switchable Control Agents for Nitroxide Mediated Polymerization, Phys. Chem. Chem. Phys. 19(34):22678-22683 498
• Gryn’ova G, Ollitrault PJ, Corminboeuf C (2017). Guidelines and Diagnostics for Charge Carrier Tuning in Thiophene-Based Wires, Phys. Chem. Chem. Phys. 19(34):23254-23259 499
• Li J, Gryn’ova G, Prlj A, Corminboeuf C (2017). Enhancing the Power Conversion Efficiency of Dye-Sensitized Solar Cells via Molecular Plasmon-Like Excitations, Chem. Commun. 53(16):2423-2426 501
• Gryn’ova G, Coote ML (2017). Directionality and the Role of Polarization in Electric Field Effects on Radical Stability, Aust. J. Chem. 70(4):367 502
• Gryn’ova G, Nicolaï A, Prlj A, Ollitrault P, Andrienko D, Corminboeuf C (2017). Charge Transport in Highly Ordered Organic Nanofibrils: Lessons from Modelling, J. Mater. Chem. C 5(2):350-361 503

2016

• Gryn’ova G, Corminboeuf C (2016). Implications of Charge Penetration for Heteroatom-Containing Organic Semiconductors, J. Phys. Chem. Lett. 7(24):5198-5204 504
• Pahnke K, Brandt J, Gryn’ova G, Lin CY, Altintas O, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C (2016). Entropy-Driven Selectivity for Chain Scission: Where Macromolecules Cleave, Angew. Chem. Int. Ed. 55(4):1514-1518 506
• Lee R, Gryn’ova G, Ingold KU, Coote ML (2016). Why Are sec-Alkylperoxyl Bimolecular Self-Reactions Orders of Magnitude Faster than the Analogous Reactions of tert-Alkylperoxyls? The Unanticipated Role of CH Hydrogen Bond Donation, Phys. Chem. Chem. Phys. 18(34):23673-23679 505

2015

• Gryn’ova G, Coote ML, Corminboeuf C (2015). Theory and Practice of Uncommon Molecular Electronic Configurations, WIREs Comput Mol Sci 5(6):440-459 507
• Stoutenburg EG, Gryn’ova G, Coote ML, Priefer R (2015). Chemical Shift and Coupling Constant Analysis of Dibenzyloxy Disulfides, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136:1924-1931 510
• Marshall DL, Gryn’ova G, Coote ML, Barker PJ, Blanksby SJ (2015). Experimental Evidence for Competitive N-O and O-C Bond Homolysis in Gas-Phase Alkoxyamines, International Journal of Mass Spectrometry 378:38-47 511
• Klinska M, Smith LM, Gryn’ova G, Banwell MG, Coote ML (2015). Experimental Demonstration of pH-Dependent Electrostatic Catalysis of Radical Reactions, Chem. Sci. 6(10):5623-5627 508
• Pahnke K, Brandt J, Gryn’ova G, Lindner P, Schweins R, Schmidt FG, Lederer A, Coote ML, Barner-Kowollik C (2015). Entropy-Driven Chain Effects on Ligation Chemistry, Chem. Sci. 6(2):1061-1074 509

2014

• Chen R, Gryn’ova G, Wu Y, Coote ML, Chung S (2014). Mechanisms and Energetics of Potassium Channel Block by Local Anesthetics and Antifungal Agents, Biochemistry 53(43):6786-6792 512
• Paine MR, Gryn’ova G, Coote ML, Barker PJ, Blanksby SJ (2014). Desorption Electrospray Ionisation Mass Spectrometry of Stabilised Polyesters Reveals Activation of Hindered Amine Light Stabilisers, Polymer Degradation and Stability 99:223-232 513

2013

• Gryn’ova G, Coote ML (2013). Origin and Scope of Long-Range Stabilizing Interactions and Associated SOMO–HOMO Conversion in Distonic Radical Anions, J. Am. Chem. Soc. 135(41):15392-15403 514
• Gryn’ova G, Marshall DL, Blanksby SJ, Coote ML (2013). Switching Radical Stability by pH-Induced Orbital Conversion, Nature Chem 5(6):474-481 516
• Gryn’ova G, Lin CY, Coote ML (2013). Which Side-Reactions Compromise Nitroxide Mediated Polymerization?, Polym. Chem. 4(13):3744 515
• Gryn’ova G, Guliashvili T, Matyjaszewski K, Coote ML (2013). Computational Evaluation of the Sulfonyl Radical as a Universal Leaving Group for RAFT Polymerisation, Aust. J. Chem. 66(3):308 517

2012

• Filippov A, Chernikova E, Golubev V, Grynova G, Yeh C, L. M (2012). Use of Spin Trap Technique for Kinetic Investigation of Elementary Steps of RAFT-Polymerization, Nitroxides – Theory, Experiment and Applications,InTech 526
• Gryn’ova G, Ingold KU, Coote ML (2012). New Insights into the Mechanism of Amine/Nitroxide Cycling during the Hindered Amine Light Stabilizer Inhibited Oxidative Degradation of Polymers, J. Am. Chem. Soc. 134(31):12979-12988 518
• Gryn’ova G, Barakat JM, Blinco JP, Bottle SE, Coote ML (2012). Computational Design of Cyclic Nitroxides as Efficient Redox Mediators for Dye-Sensitized Solar Cells, Chem. Eur. J. 18(24):7582-7593 519
• Abreu CMR, Mendonça PV, Serra AC, Coelho JFJ, Popov AV, Gryn’ova G, Coote ML, Guliashvili T (2012). Reversible Addition–Fragmentation Chain Transfer Polymerization of Vinyl Chloride, Macromolecules 45(5):2200-2208 520

2011

• Golubev VB, Filippov AN, Chernikova EV, Coote ML, Lin CY, Gryn’ova G (2011). The Use of Spin Traps for the Kinetic Investigation of Elementary Events of Pseudoliving Radical Reversible Addition-Fragmentation Chain-Transfer Polymerization, Polym. Sci. Ser. C 53(1):14-26 522
• Kholod YA, Gryn’ova G, Gorb L, Hill FC, Leszczynski J (2011). Evaluation of the Dependence of Aqueous Solubility of Nitro Compounds on Temperature and Salinity: A COSMO-RS Simulation, Chemosphere 83(3):287-294 524
• Gryn’ova G, Hodgson JL, Coote ML (2011). Revising the Mechanism of Polymer Autooxidation, Org. Biomol. Chem. 9(2):480-490 521
• Marshall DL, Christian ML, Gryn’ova G, Coote ML, Barker PJ, Blanksby SJ (2011). Oxidation of 4-Substituted TEMPO Derivatives Reveals Modifications at the 1- and 4-Positions, Org. Biomol. Chem. 9(13):4936 523

2010

• Hossain MA, Saeed MA, Gryn’ova G, Powell DR, Leszczynski J (2010). Unusual Complexes of Trapped Methanol with Azacryptands, CrystEngComm 12(12):4042 525

2014

• Gryn’ova G, Coote ML (2014). Radical orbital switching, Patent Application No. WO2014121327 A1 (left at PCT stage) 1127